3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

C15H17NO3S — CID 83034428

IUPAC3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1sc(C(=O)O)c(N)c1C(C)C
InChIInChI=1S/C15H17NO3S/c1-8(2)11-12(16)14(15(17)18)20-13(11)9-6-4-5-7-10(9)19-3/h4-8H,16H2,1-3H3,(H,17,18)
InChIKeyXSSZLSZDWBXBGM-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.83
Rot. Bonds4

About 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83034428) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83034428
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1sc(C(=O)O)c(N)c1C(C)C
InChIInChI=1S/C15H17NO3S/c1-8(2)11-12(16)14(15(17)18)20-13(11)9-6-4-5-7-10(9)19-3/h4-8H,16H2,1-3H3,(H,17,18)
InChIKeyXSSZLSZDWBXBGM-UHFFFAOYSA-N
XLogP3.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2-bromophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034434
3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036536
3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035302
3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034869
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
3-amino-5-(2,5-dimethoxyphenyl)-4-methylthiophene-2-carboxylic acid
CID 83034674
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
CID 53271857
3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 140607660
methyl 3-amino-5-(2-chlorofuran-3-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 106688212
3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83034428) is 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is COc1ccccc1-c1sc(C(=O)O)c(N)c1C(C)C.
What is the InChIKey of 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is XSSZLSZDWBXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-8(2)11-12(16)14(15(17)18)20-13(11)9-6-4-5-7-10(9)19-3/h4-8H,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83034428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).